6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine

C13H20F3N7 — CID 156717717

IUPAC6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCC2(C(F)(F)F)CC2)nc(N2CCCNCC2)n1
InChIInChI=1S/C13H20F3N7/c14-13(15,16)12(2-3-12)8-19-10-20-9(17)21-11(22-10)23-6-1-4-18-5-7-23/h18H,1-8H2,(H3,17,19,20,21,22)
InChIKeyXWHJKZJDVJHUBC-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.01
Rot. Bonds4

About 6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine

6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 156717717) has the molecular formula C13H20F3N7 and a molecular weight of 331.35 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID156717717
Molecular FormulaC13H20F3N7
Molecular Weight331.35 g/mol
Exact Mass331.17
IUPAC Name6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCC2(C(F)(F)F)CC2)nc(N2CCCNCC2)n1
InChIInChI=1S/C13H20F3N7/c14-13(15,16)12(2-3-12)8-19-10-20-9(17)21-11(22-10)23-6-1-4-18-5-7-23/h18H,1-8H2,(H3,17,19,20,21,22)
InChIKeyXWHJKZJDVJHUBC-UHFFFAOYSA-N
XLogP1.01
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine (CID 156717717) is 6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine is Nc1nc(NCC2(C(F)(F)F)CC2)nc(N2CCCNCC2)n1.
What is the InChIKey of 6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is XWHJKZJDVJHUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N7/c14-13(15,16)12(2-3-12)8-19-10-20-9(17)21-11(22-10)23-6-1-4-18-5-7-23/h18H,1-8H2,(H3,17,19,20,21,22).
What are the key properties of 6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine?
6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 331.35 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazepan-1-yl)-2-N-[[1-(trifluoromethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 156717717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).